REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2efw_1_F DATA FIRST_RESID 8 DATA SEQUENCE STGFLVKQRA FLKLYMITMT EQERLYGLKL LEVLRSEFKE IGFKPNHTEV DATA SEQUENCE YRSLHELLDD GILKQIKVKK EGAKLQEVVL YQFKDYEAAK LYKKQLKVEL DATA SEQUENCE DRSKKLIEKA LSDNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.623 174.600 0.038 0.000 1.055 8 S CA 0.000 58.220 58.200 0.034 0.000 1.107 8 S CB 0.000 63.224 63.200 0.040 0.000 0.593 9 T N 0.889 115.470 114.554 0.045 0.000 3.228 9 T HA 0.247 4.597 4.350 -0.000 0.000 0.261 9 T C 1.300 176.050 174.700 0.084 0.000 1.171 9 T CA 0.641 62.772 62.100 0.050 0.000 1.056 9 T CB -1.030 67.860 68.868 0.036 0.000 0.938 9 T HN 1.954 nan 8.240 nan 0.000 0.539 10 G N 1.375 110.225 108.800 0.083 0.000 2.372 10 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.290 10 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.290 10 G C -0.276 174.710 174.900 0.142 0.000 0.965 10 G CA 0.145 45.294 45.100 0.081 0.000 1.263 10 G HN 0.607 nan 8.290 nan 0.000 0.498 11 F N 0.529 120.477 119.950 -0.003 0.000 2.355 11 F HA 0.774 5.301 4.527 -0.000 0.000 0.340 11 F C 1.282 177.079 175.800 -0.004 0.000 1.067 11 F CA -1.592 56.405 58.000 -0.004 0.000 1.116 11 F CB 0.228 39.223 39.000 -0.008 0.000 1.582 11 F HN 0.234 nan 8.300 nan 0.000 0.512 12 L N 1.136 121.609 121.223 -1.249 0.000 2.347 12 L HA -0.006 4.334 4.340 -0.000 0.000 0.249 12 L C 0.042 176.733 176.870 -0.299 0.000 1.260 12 L CA -0.107 54.279 54.840 -0.757 0.000 0.815 12 L CB -0.456 41.038 42.059 -0.942 0.000 1.096 12 L HN 0.381 nan 8.230 nan 0.000 0.604 13 V N 0.844 120.648 119.914 -0.183 0.000 2.607 13 V HA 0.138 4.258 4.120 -0.000 0.000 0.289 13 V C 0.191 176.269 176.094 -0.027 0.000 1.053 13 V CA -0.630 61.642 62.300 -0.046 0.000 0.996 13 V CB 1.354 33.211 31.823 0.057 0.000 0.995 13 V HN 0.723 nan 8.190 nan 0.000 0.476 14 K N 5.342 125.758 120.400 0.027 0.000 2.322 14 K HA 0.206 4.526 4.320 -0.000 0.000 0.283 14 K C 0.836 177.473 176.600 0.062 0.000 1.042 14 K CA 0.021 56.330 56.287 0.037 0.000 0.958 14 K CB 0.966 33.501 32.500 0.059 0.000 0.984 14 K HN 0.806 nan 8.250 nan 0.000 0.473 15 Q N 2.068 121.871 119.800 0.004 0.000 2.133 15 Q HA -0.301 4.039 4.340 -0.000 0.000 0.208 15 Q C 1.811 177.893 176.000 0.137 0.000 0.991 15 Q CA 1.855 57.664 55.803 0.010 0.000 0.867 15 Q CB 0.025 28.731 28.738 -0.054 0.000 0.911 15 Q HN 0.747 nan 8.270 nan 0.000 0.417 16 R N 0.418 120.984 120.500 0.109 0.000 2.132 16 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 16 R C 1.956 178.355 176.300 0.164 0.000 1.125 16 R CA 2.299 58.471 56.100 0.121 0.000 0.914 16 R CB -1.128 29.229 30.300 0.096 0.000 0.845 16 R HN 0.333 nan 8.270 nan 0.000 0.431 17 A N -1.027 121.897 122.820 0.173 0.000 2.125 17 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 17 A C 2.076 179.797 177.584 0.229 0.000 1.156 17 A CA 1.267 53.434 52.037 0.217 0.000 0.671 17 A CB -0.799 18.302 19.000 0.169 0.000 0.794 17 A HN 0.541 nan 8.150 nan 0.000 0.459 18 F N -0.445 119.548 119.950 0.073 0.000 2.416 18 F HA 0.165 4.692 4.527 -0.000 0.000 0.296 18 F C 1.601 177.486 175.800 0.141 0.000 1.099 18 F CA 0.814 58.863 58.000 0.081 0.000 1.427 18 F CB 0.031 39.019 39.000 -0.020 0.000 1.079 18 F HN 0.120 nan 8.300 nan 0.000 0.536 19 L N -0.196 121.205 121.223 0.296 0.000 2.168 19 L HA -0.073 4.267 4.340 -0.000 0.000 0.203 19 L C 2.417 179.361 176.870 0.124 0.000 1.078 19 L CA 0.600 55.555 54.840 0.192 0.000 0.780 19 L CB -0.512 41.639 42.059 0.153 0.000 0.939 19 L HN -0.071 nan 8.230 nan 0.000 0.451 20 K N 0.161 120.632 120.400 0.120 0.000 2.000 20 K HA -0.282 4.038 4.320 -0.000 0.000 0.218 20 K C 1.965 178.621 176.600 0.093 0.000 1.053 20 K CA 1.729 58.057 56.287 0.069 0.000 0.946 20 K CB -0.748 31.805 32.500 0.088 0.000 0.723 20 K HN 0.029 nan 8.250 nan 0.000 0.446 21 L N 0.829 122.146 121.223 0.157 0.000 2.113 21 L HA -0.309 4.031 4.340 -0.000 0.000 0.237 21 L C 2.236 179.118 176.870 0.020 0.000 1.113 21 L CA 2.009 56.898 54.840 0.082 0.000 0.837 21 L CB -0.887 41.148 42.059 -0.040 0.000 0.929 21 L HN 0.235 nan 8.230 nan 0.000 0.449 22 Y N -1.546 118.700 120.300 -0.090 0.000 2.574 22 Y HA -0.164 4.386 4.550 -0.000 0.000 0.294 22 Y C 2.212 178.081 175.900 -0.052 0.000 1.142 22 Y CA 1.010 59.074 58.100 -0.060 0.000 1.314 22 Y CB -0.189 38.244 38.460 -0.045 0.000 0.991 22 Y HN 0.286 nan 8.280 nan 0.000 0.555 23 M N -1.618 118.009 119.600 0.045 0.000 2.357 23 M HA -0.035 4.445 4.480 -0.000 0.000 0.266 23 M C 2.057 178.301 176.300 -0.094 0.000 1.095 23 M CA 1.231 56.491 55.300 -0.066 0.000 1.156 23 M CB -0.863 31.645 32.600 -0.153 0.000 1.365 23 M HN 0.257 nan 8.290 nan 0.000 0.447 24 I N 0.405 120.955 120.570 -0.034 0.000 2.163 24 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 24 I C 2.378 178.609 176.117 0.189 0.000 1.081 24 I CA 1.269 62.604 61.300 0.059 0.000 1.353 24 I CB -0.534 37.569 38.000 0.171 0.000 1.054 24 I HN 0.270 nan 8.210 nan 0.000 0.407 25 T N 0.867 115.487 114.554 0.109 0.000 2.505 25 T HA -0.351 3.999 4.350 -0.000 0.000 0.259 25 T C 1.908 176.651 174.700 0.072 0.000 1.158 25 T CA 2.075 64.215 62.100 0.067 0.000 1.190 25 T CB -0.440 68.376 68.868 -0.087 0.000 0.864 25 T HN 0.233 nan 8.240 nan 0.000 0.413 26 M N 0.636 120.249 119.600 0.022 0.000 2.108 26 M HA -0.177 4.303 4.480 -0.000 0.000 0.257 26 M C 2.517 178.831 176.300 0.024 0.000 1.071 26 M CA 1.704 57.020 55.300 0.026 0.000 1.093 26 M CB -0.676 31.943 32.600 0.031 0.000 1.345 26 M HN 0.287 nan 8.290 nan 0.000 0.403 27 T N -0.060 114.479 114.554 -0.025 0.000 2.737 27 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 27 T C 1.412 176.191 174.700 0.131 0.000 1.040 27 T CA 1.681 63.743 62.100 -0.064 0.000 1.142 27 T CB -0.399 68.205 68.868 -0.439 0.000 0.861 27 T HN 0.517 nan 8.240 nan 0.000 0.456 28 E N 0.617 120.970 120.200 0.254 0.000 2.130 28 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 28 E C 2.051 178.720 176.600 0.115 0.000 0.998 28 E CA 1.066 57.618 56.400 0.252 0.000 0.806 28 E CB -0.056 29.763 29.700 0.199 0.000 0.738 28 E HN 0.481 nan 8.360 nan 0.000 0.459 29 Q N -0.172 119.675 119.800 0.078 0.000 2.194 29 Q HA 0.090 4.430 4.340 -0.000 0.000 0.214 29 Q C -0.898 175.125 176.000 0.039 0.000 0.838 29 Q CA 0.021 55.852 55.803 0.045 0.000 0.972 29 Q CB 0.798 29.555 28.738 0.031 0.000 1.131 29 Q HN -0.018 nan 8.270 nan 0.000 0.498 30 E N -0.001 120.227 120.200 0.046 0.000 3.064 30 E HA 0.028 4.378 4.350 -0.000 0.000 0.362 30 E C -1.435 175.188 176.600 0.039 0.000 1.042 30 E CA -0.102 56.321 56.400 0.037 0.000 0.686 30 E CB 0.433 30.149 29.700 0.026 0.000 1.368 30 E HN 0.155 nan 8.360 nan 0.000 0.437 31 R N 4.105 124.633 120.500 0.048 0.000 2.637 31 R HA 0.136 4.476 4.340 -0.000 0.000 0.331 31 R C -0.139 176.205 176.300 0.073 0.000 1.166 31 R CA 0.492 56.624 56.100 0.055 0.000 0.993 31 R CB -0.301 30.030 30.300 0.052 0.000 1.012 31 R HN 0.299 nan 8.270 nan 0.000 0.461 32 L N 3.338 124.603 121.223 0.070 0.000 2.342 32 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 32 L C -0.045 176.895 176.870 0.117 0.000 1.008 32 L CA -1.585 53.288 54.840 0.055 0.000 0.818 32 L CB 1.105 43.134 42.059 -0.050 0.000 1.296 32 L HN 0.440 nan 8.230 nan 0.000 0.427 33 Y N -0.315 120.034 120.300 0.081 0.000 2.304 33 Y HA 0.483 5.033 4.550 -0.000 0.000 0.327 33 Y C 1.304 177.262 175.900 0.096 0.000 1.209 33 Y CA -0.477 57.691 58.100 0.114 0.000 1.299 33 Y CB 0.626 39.129 38.460 0.071 0.000 1.249 33 Y HN 0.716 nan 8.280 nan 0.000 0.519 34 G N 2.735 111.691 108.800 0.260 0.000 2.759 34 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.224 34 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.224 34 G C 1.182 175.954 174.900 -0.214 0.000 1.173 34 G CA 1.822 46.879 45.100 -0.071 0.000 0.770 34 G HN 0.781 nan 8.290 nan 0.000 0.626 35 L N -0.148 121.096 121.223 0.036 0.000 2.610 35 L HA 0.152 4.492 4.340 -0.000 0.000 0.232 35 L C 2.590 179.339 176.870 -0.201 0.000 1.149 35 L CA 0.694 55.560 54.840 0.043 0.000 0.872 35 L CB -0.068 42.215 42.059 0.375 0.000 0.992 35 L HN 0.259 nan 8.230 nan 0.000 0.447 36 K N -0.004 120.007 120.400 -0.649 0.000 2.262 36 K HA 0.010 4.330 4.320 -0.000 0.000 0.200 36 K C 1.794 178.210 176.600 -0.306 0.000 1.058 36 K CA 0.103 56.063 56.287 -0.546 0.000 0.974 36 K CB 0.228 32.204 32.500 -0.873 0.000 0.910 36 K HN 0.028 nan 8.250 nan 0.000 0.484 37 L N 1.808 122.851 121.223 -0.300 0.000 2.563 37 L HA -0.181 4.159 4.340 -0.000 0.000 0.230 37 L C 1.711 178.491 176.870 -0.150 0.000 1.162 37 L CA 1.004 55.737 54.840 -0.178 0.000 0.812 37 L CB -0.345 41.608 42.059 -0.176 0.000 0.935 37 L HN 0.300 nan 8.230 nan 0.000 0.451 38 L N -2.310 118.817 121.223 -0.161 0.000 2.445 38 L HA 0.108 4.448 4.340 -0.000 0.000 0.207 38 L C 2.175 178.988 176.870 -0.095 0.000 1.053 38 L CA 1.014 55.780 54.840 -0.124 0.000 0.841 38 L CB -0.690 41.308 42.059 -0.102 0.000 1.074 38 L HN 0.121 nan 8.230 nan 0.000 0.479 39 E N 0.233 120.379 120.200 -0.089 0.000 2.114 39 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 39 E C 1.874 178.445 176.600 -0.048 0.000 1.008 39 E CA 2.259 58.624 56.400 -0.059 0.000 0.810 39 E CB 0.020 29.684 29.700 -0.059 0.000 0.739 39 E HN 0.442 nan 8.360 nan 0.000 0.456 40 V N 0.808 120.690 119.914 -0.052 0.000 2.535 40 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 40 V C 2.505 178.607 176.094 0.013 0.000 1.045 40 V CA 0.881 63.171 62.300 -0.017 0.000 1.058 40 V CB -0.319 31.498 31.823 -0.011 0.000 0.689 40 V HN 0.211 nan 8.190 nan 0.000 0.461 41 L N -0.629 120.589 121.223 -0.009 0.000 2.156 41 L HA -0.059 4.280 4.340 -0.000 0.000 0.208 41 L C 2.774 179.635 176.870 -0.015 0.000 1.095 41 L CA 1.258 56.105 54.840 0.012 0.000 0.770 41 L CB -0.576 41.412 42.059 -0.118 0.000 0.914 41 L HN 0.222 nan 8.230 nan 0.000 0.439 42 R N 0.043 120.499 120.500 -0.074 0.000 2.073 42 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 42 R C 2.690 178.977 176.300 -0.022 0.000 1.120 42 R CA 1.617 57.666 56.100 -0.086 0.000 0.967 42 R CB -0.311 29.935 30.300 -0.090 0.000 0.862 42 R HN 0.483 nan 8.270 nan 0.000 0.436 43 S N 0.828 116.522 115.700 -0.010 0.000 2.335 43 S HA -0.159 4.311 4.470 -0.000 0.000 0.216 43 S C 1.844 176.447 174.600 0.005 0.000 1.032 43 S CA 0.942 59.140 58.200 -0.002 0.000 1.000 43 S CB -0.392 62.804 63.200 -0.006 0.000 0.928 43 S HN 0.269 nan 8.310 nan 0.000 0.434 44 E N 0.392 120.596 120.200 0.006 0.000 2.055 44 E HA -0.168 4.182 4.350 -0.000 0.000 0.209 44 E C 1.768 178.318 176.600 -0.083 0.000 1.036 44 E CA 1.977 58.347 56.400 -0.050 0.000 0.849 44 E CB -0.344 29.323 29.700 -0.056 0.000 0.767 44 E HN 0.636 nan 8.360 nan 0.000 0.461 45 F N 0.686 120.628 119.950 -0.013 0.000 2.558 45 F HA -0.012 4.514 4.527 -0.000 0.000 0.298 45 F C 2.182 177.993 175.800 0.018 0.000 1.119 45 F CA 0.654 58.669 58.000 0.024 0.000 1.451 45 F CB 0.034 39.050 39.000 0.026 0.000 1.091 45 F HN -0.082 nan 8.300 nan 0.000 0.563 46 K N 0.916 121.391 120.400 0.125 0.000 1.977 46 K HA -0.267 4.053 4.320 -0.000 0.000 0.218 46 K C 1.632 178.274 176.600 0.070 0.000 1.051 46 K CA 2.238 58.568 56.287 0.072 0.000 0.953 46 K CB -0.204 32.311 32.500 0.025 0.000 0.727 46 K HN 0.053 nan 8.250 nan 0.000 0.445 47 E N 0.356 120.579 120.200 0.039 0.000 2.449 47 E HA -0.214 4.136 4.350 -0.000 0.000 0.206 47 E C 1.537 178.162 176.600 0.040 0.000 1.064 47 E CA 1.264 57.679 56.400 0.025 0.000 0.875 47 E CB -0.184 29.518 29.700 0.003 0.000 0.796 47 E HN 0.454 nan 8.360 nan 0.000 0.550 48 I N -2.620 117.998 120.570 0.079 0.000 2.900 48 I HA 0.176 4.346 4.170 -0.000 0.000 0.251 48 I C 1.703 177.881 176.117 0.101 0.000 1.102 48 I CA 0.804 62.162 61.300 0.097 0.000 1.457 48 I CB 0.495 38.592 38.000 0.162 0.000 1.285 48 I HN 0.259 nan 8.210 nan 0.000 0.459 49 G N -0.104 108.781 108.800 0.142 0.000 3.658 49 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.220 49 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.220 49 G C -0.218 174.792 174.900 0.183 0.000 0.917 49 G CA -0.579 44.592 45.100 0.120 0.000 0.865 49 G HN 0.054 nan 8.290 nan 0.000 0.652 50 F N 2.583 122.553 119.950 0.033 0.000 2.404 50 F HA 0.789 5.316 4.527 -0.000 0.000 0.345 50 F C -0.041 175.746 175.800 -0.021 0.000 1.110 50 F CA -1.522 56.456 58.000 -0.037 0.000 1.130 50 F CB 1.502 40.420 39.000 -0.136 0.000 1.129 50 F HN -0.045 nan 8.300 nan 0.000 0.500 51 K N 8.195 128.336 120.400 -0.430 0.000 2.731 51 K HA 0.376 4.696 4.320 -0.000 0.000 0.257 51 K C -3.080 173.222 176.600 -0.498 0.000 1.032 51 K CA -1.559 54.441 56.287 -0.479 0.000 0.983 51 K CB 1.539 33.938 32.500 -0.169 0.000 1.248 51 K HN 0.372 nan 8.250 nan 0.000 0.484 52 P HA 0.221 nan 4.420 nan 0.000 0.278 52 P C -0.297 176.911 177.300 -0.153 0.000 1.266 52 P CA -0.427 62.469 63.100 -0.340 0.000 0.807 52 P CB 0.794 32.274 31.700 -0.365 0.000 1.094 53 N N 0.584 119.263 118.700 -0.036 0.000 2.288 53 N HA -0.092 4.648 4.740 -0.000 0.000 0.199 53 N C 1.013 176.610 175.510 0.145 0.000 1.043 53 N CA 1.633 54.694 53.050 0.019 0.000 0.947 53 N CB -0.677 37.854 38.487 0.074 0.000 1.140 53 N HN 0.712 nan 8.380 nan 0.000 0.490 54 H N -4.211 114.877 119.070 0.030 0.000 1.799 54 H HA -0.057 4.498 4.556 -0.000 0.000 0.115 54 H C 0.719 176.249 175.328 0.337 0.000 0.946 54 H CA 1.021 57.130 56.048 0.103 0.000 0.415 54 H CB -1.164 28.704 29.762 0.176 0.000 0.319 54 H HN 0.398 nan 8.280 nan 0.000 0.210 55 T N -0.444 114.372 114.554 0.436 0.000 2.983 55 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 55 T C 1.664 176.436 174.700 0.120 0.000 1.037 55 T CA 1.778 63.984 62.100 0.177 0.000 1.142 55 T CB 0.180 69.157 68.868 0.181 0.000 0.876 55 T HN 0.157 nan 8.240 nan 0.000 0.455 56 E N 0.699 120.970 120.200 0.118 0.000 2.107 56 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 56 E C 2.144 178.776 176.600 0.054 0.000 0.982 56 E CA 0.725 57.172 56.400 0.078 0.000 0.809 56 E CB -0.696 29.053 29.700 0.082 0.000 0.756 56 E HN 0.358 nan 8.360 nan 0.000 0.459 57 V N 0.261 120.186 119.914 0.019 0.000 2.231 57 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 57 V C 1.892 177.947 176.094 -0.065 0.000 1.054 57 V CA 2.181 64.433 62.300 -0.080 0.000 1.015 57 V CB -0.708 30.996 31.823 -0.198 0.000 0.638 57 V HN 0.350 nan 8.190 nan 0.000 0.444 58 Y N 0.459 120.761 120.300 0.003 0.000 2.241 58 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 58 Y C 2.610 178.567 175.900 0.095 0.000 1.166 58 Y CA 1.538 59.682 58.100 0.073 0.000 1.203 58 Y CB -0.411 37.981 38.460 -0.113 0.000 0.977 58 Y HN 0.186 nan 8.280 nan 0.000 0.529 59 R N -0.906 119.654 120.500 0.100 0.000 2.276 59 R HA -0.025 4.315 4.340 -0.000 0.000 0.203 59 R C 2.087 178.451 176.300 0.107 0.000 1.017 59 R CA 0.809 56.933 56.100 0.039 0.000 1.010 59 R CB -0.156 30.148 30.300 0.007 0.000 0.900 59 R HN 0.219 nan 8.270 nan 0.000 0.469 60 S N 1.069 116.822 115.700 0.088 0.000 2.309 60 S HA -0.033 4.437 4.470 -0.000 0.000 0.206 60 S C 1.882 176.473 174.600 -0.015 0.000 1.028 60 S CA 0.502 58.717 58.200 0.025 0.000 0.972 60 S CB -0.166 63.022 63.200 -0.019 0.000 0.961 60 S HN 0.065 nan 8.310 nan 0.000 0.449 61 L N 1.721 122.874 121.223 -0.117 0.000 2.011 61 L HA -0.258 4.082 4.340 -0.000 0.000 0.225 61 L C 2.262 179.077 176.870 -0.093 0.000 1.084 61 L CA 2.254 56.912 54.840 -0.303 0.000 0.791 61 L CB -2.287 39.328 42.059 -0.739 0.000 0.898 61 L HN 0.440 nan 8.230 nan 0.000 0.440 62 H N -0.656 118.414 119.070 -0.000 0.000 2.394 62 H HA -0.186 4.370 4.556 -0.000 0.000 0.297 62 H C 2.303 177.641 175.328 0.016 0.000 1.113 62 H CA 1.665 57.745 56.048 0.054 0.000 1.277 62 H CB -0.140 29.664 29.762 0.071 0.000 1.370 62 H HN 0.463 nan 8.280 nan 0.000 0.506 63 E N -0.026 120.237 120.200 0.105 0.000 2.285 63 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 63 E C 1.512 178.099 176.600 -0.022 0.000 0.997 63 E CA 0.264 56.689 56.400 0.041 0.000 0.845 63 E CB 0.139 29.856 29.700 0.030 0.000 0.782 63 E HN 0.454 nan 8.360 nan 0.000 0.491 64 L N 0.276 121.463 121.223 -0.061 0.000 2.375 64 L HA -0.005 4.335 4.340 -0.000 0.000 0.215 64 L C 2.095 178.936 176.870 -0.048 0.000 1.108 64 L CA 0.129 54.907 54.840 -0.105 0.000 0.830 64 L CB -0.027 41.930 42.059 -0.170 0.000 0.959 64 L HN 0.167 nan 8.230 nan 0.000 0.457 65 L N -0.258 120.957 121.223 -0.013 0.000 2.007 65 L HA -0.150 4.189 4.340 -0.000 0.000 0.205 65 L C 1.760 178.640 176.870 0.018 0.000 1.073 65 L CA 1.372 56.221 54.840 0.015 0.000 0.744 65 L CB -0.694 41.378 42.059 0.022 0.000 0.898 65 L HN 0.198 nan 8.230 nan 0.000 0.435 66 D N -0.055 120.363 120.400 0.030 0.000 2.357 66 D HA -0.192 4.448 4.640 -0.000 0.000 0.216 66 D C 1.472 177.781 176.300 0.015 0.000 0.973 66 D CA 0.866 54.884 54.000 0.031 0.000 0.912 66 D CB -0.098 40.729 40.800 0.045 0.000 0.900 66 D HN 0.232 nan 8.370 nan 0.000 0.501 67 D N -1.059 119.339 120.400 -0.004 0.000 2.271 67 D HA 0.081 4.721 4.640 -0.000 0.000 0.206 67 D C 1.744 178.039 176.300 -0.008 0.000 0.967 67 D CA 0.954 54.941 54.000 -0.022 0.000 0.867 67 D CB 0.283 41.035 40.800 -0.080 0.000 0.960 67 D HN 0.219 nan 8.370 nan 0.000 0.509 68 G N 0.683 109.485 108.800 0.003 0.000 2.136 68 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 68 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 68 G C 0.940 175.856 174.900 0.027 0.000 0.989 68 G CA 0.515 45.626 45.100 0.018 0.000 0.682 68 G HN 0.409 nan 8.290 nan 0.000 0.522 69 I N -0.933 119.643 120.570 0.009 0.000 3.790 69 I HA 0.377 4.547 4.170 -0.000 0.000 0.305 69 I C 1.073 177.218 176.117 0.046 0.000 1.253 69 I CA 0.351 61.669 61.300 0.031 0.000 1.355 69 I CB 0.210 38.183 38.000 -0.044 0.000 1.137 69 I HN 0.072 nan 8.210 nan 0.000 0.435 70 L N 0.569 121.795 121.223 0.006 0.000 2.341 70 L HA 0.506 4.846 4.340 -0.000 0.000 0.267 70 L C -0.396 176.508 176.870 0.056 0.000 1.009 70 L CA -0.643 54.200 54.840 0.006 0.000 0.819 70 L CB 2.314 44.359 42.059 -0.023 0.000 1.323 70 L HN -0.088 nan 8.230 nan 0.000 0.425 71 K N 1.250 121.687 120.400 0.061 0.000 2.267 71 K HA 0.478 4.798 4.320 -0.000 0.000 0.246 71 K C -1.245 175.338 176.600 -0.028 0.000 0.954 71 K CA -0.731 55.573 56.287 0.028 0.000 0.824 71 K CB 2.130 34.646 32.500 0.027 0.000 1.167 71 K HN 0.548 nan 8.250 nan 0.000 0.431 72 Q N 2.418 122.161 119.800 -0.096 0.000 2.256 72 Q HA 0.463 4.803 4.340 -0.000 0.000 0.257 72 Q C -0.790 175.105 176.000 -0.174 0.000 0.936 72 Q CA -0.564 55.094 55.803 -0.242 0.000 0.903 72 Q CB 1.494 30.092 28.738 -0.233 0.000 1.263 72 Q HN 0.447 nan 8.270 nan 0.000 0.440 73 I N 1.004 121.447 120.570 -0.211 0.000 2.466 73 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 73 I C -0.625 175.409 176.117 -0.138 0.000 1.026 73 I CA -0.974 60.248 61.300 -0.131 0.000 1.078 73 I CB 1.676 39.623 38.000 -0.088 0.000 1.249 73 I HN 0.259 nan 8.210 nan 0.000 0.429 74 K N 5.877 126.217 120.400 -0.100 0.000 2.284 74 K HA 0.517 4.837 4.320 -0.000 0.000 0.287 74 K C -0.491 176.070 176.600 -0.065 0.000 1.081 74 K CA -0.357 55.880 56.287 -0.084 0.000 0.910 74 K CB 1.335 33.795 32.500 -0.067 0.000 1.088 74 K HN 0.581 nan 8.250 nan 0.000 0.478 75 V N -0.210 119.665 119.914 -0.066 0.000 3.102 75 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 75 V C -1.001 175.055 176.094 -0.063 0.000 1.135 75 V CA -1.313 60.956 62.300 -0.052 0.000 1.022 75 V CB 1.889 33.690 31.823 -0.037 0.000 1.056 75 V HN 0.515 nan 8.190 nan 0.000 0.436 76 K N 1.842 122.210 120.400 -0.053 0.000 2.183 76 K HA 0.476 4.796 4.320 -0.000 0.000 0.274 76 K C -0.146 176.413 176.600 -0.068 0.000 1.009 76 K CA -0.531 55.719 56.287 -0.062 0.000 0.888 76 K CB 1.728 34.201 32.500 -0.045 0.000 1.078 76 K HN 0.718 nan 8.250 nan 0.000 0.459 77 K N 1.105 121.445 120.400 -0.100 0.000 2.159 77 K HA -0.095 4.225 4.320 -0.000 0.000 0.242 77 K C 0.723 177.293 176.600 -0.050 0.000 1.043 77 K CA 0.430 56.657 56.287 -0.099 0.000 0.856 77 K CB 0.462 32.872 32.500 -0.151 0.000 1.072 77 K HN 0.545 nan 8.250 nan 0.000 0.514 78 E N -0.485 119.698 120.200 -0.029 0.000 2.453 78 E HA 0.118 4.468 4.350 -0.000 0.000 0.211 78 E C 1.319 177.914 176.600 -0.009 0.000 0.897 78 E CA 0.840 57.232 56.400 -0.013 0.000 1.063 78 E CB 0.037 29.736 29.700 -0.000 0.000 1.080 78 E HN 0.817 nan 8.360 nan 0.000 0.512 79 G N 1.449 110.245 108.800 -0.008 0.000 2.913 79 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.269 79 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.269 79 G C 1.159 176.058 174.900 -0.002 0.000 1.091 79 G CA 2.483 47.583 45.100 -0.000 0.000 0.753 79 G HN 0.985 nan 8.290 nan 0.000 0.776 80 A N -3.637 119.178 122.820 -0.008 0.000 2.390 80 A HA 0.376 4.696 4.320 -0.000 0.000 0.210 80 A C 0.761 178.340 177.584 -0.009 0.000 2.777 80 A CA 0.943 52.976 52.037 -0.006 0.000 1.456 80 A CB 0.220 19.219 19.000 -0.001 0.000 0.539 80 A HN 0.274 nan 8.150 nan 0.000 0.506 81 K N 1.227 121.618 120.400 -0.015 0.000 2.877 81 K HA 0.357 4.677 4.320 -0.000 0.000 0.176 81 K C -0.146 176.440 176.600 -0.022 0.000 1.075 81 K CA -0.598 55.680 56.287 -0.015 0.000 0.939 81 K CB 0.029 32.521 32.500 -0.013 0.000 1.237 81 K HN 0.519 nan 8.250 nan 0.000 0.607 82 L N 2.300 123.510 121.223 -0.021 0.000 4.094 82 L HA -0.280 4.060 4.340 -0.000 0.000 0.486 82 L C -0.497 176.354 176.870 -0.032 0.000 1.030 82 L CA 1.041 55.867 54.840 -0.024 0.000 0.647 82 L CB -0.320 41.728 42.059 -0.019 0.000 1.179 82 L HN 0.553 nan 8.230 nan 0.000 0.722 83 Q N 1.793 121.567 119.800 -0.044 0.000 2.321 83 Q HA 0.382 4.722 4.340 -0.000 0.000 0.270 83 Q C -0.630 175.323 176.000 -0.078 0.000 1.032 83 Q CA -0.765 55.004 55.803 -0.056 0.000 0.784 83 Q CB 1.741 30.443 28.738 -0.060 0.000 1.264 83 Q HN 0.418 nan 8.270 nan 0.000 0.448 84 E N 2.535 122.692 120.200 -0.072 0.000 2.227 84 E HA 0.483 4.833 4.350 -0.000 0.000 0.282 84 E C -1.705 174.831 176.600 -0.108 0.000 1.015 84 E CA -0.566 55.785 56.400 -0.083 0.000 0.823 84 E CB 1.655 31.319 29.700 -0.060 0.000 1.081 84 E HN 0.388 nan 8.360 nan 0.000 0.396 85 V N 4.777 124.603 119.914 -0.147 0.000 2.876 85 V HA 0.444 4.564 4.120 -0.000 0.000 0.312 85 V C -1.182 174.853 176.094 -0.098 0.000 1.085 85 V CA -0.761 61.434 62.300 -0.175 0.000 0.945 85 V CB 2.179 33.714 31.823 -0.480 0.000 1.017 85 V HN 0.536 nan 8.190 nan 0.000 0.428 86 V N 7.648 127.540 119.914 -0.036 0.000 2.385 86 V HA 0.399 4.519 4.120 -0.000 0.000 0.269 86 V C 0.234 176.237 176.094 -0.152 0.000 1.043 86 V CA -0.160 62.071 62.300 -0.117 0.000 0.906 86 V CB 1.053 32.773 31.823 -0.172 0.000 0.995 86 V HN 0.720 nan 8.190 nan 0.000 0.467 87 L N 5.601 126.725 121.223 -0.165 0.000 2.399 87 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 87 L C -0.782 175.899 176.870 -0.315 0.000 1.114 87 L CA -0.479 54.302 54.840 -0.099 0.000 0.804 87 L CB 0.871 42.925 42.059 -0.008 0.000 1.146 87 L HN 0.468 nan 8.230 nan 0.000 0.451 88 Y N 0.491 120.770 120.300 -0.036 0.000 2.446 88 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 88 Y C -0.226 175.606 175.900 -0.114 0.000 1.055 88 Y CA -0.663 57.383 58.100 -0.090 0.000 1.101 88 Y CB 1.781 40.161 38.460 -0.133 0.000 1.221 88 Y HN 0.449 nan 8.280 nan 0.000 0.460 89 Q N 1.417 121.229 119.800 0.020 0.000 2.281 89 Q HA 0.446 4.785 4.340 -0.000 0.000 0.263 89 Q C -1.662 174.356 176.000 0.030 0.000 0.989 89 Q CA -0.907 54.892 55.803 -0.007 0.000 0.852 89 Q CB 1.208 29.977 28.738 0.052 0.000 1.337 89 Q HN 0.497 nan 8.270 nan 0.000 0.418 90 F N 1.966 121.950 119.950 0.057 0.000 2.585 90 F HA -0.163 4.364 4.527 -0.000 0.000 0.358 90 F C 1.583 177.418 175.800 0.058 0.000 1.068 90 F CA 1.149 59.192 58.000 0.071 0.000 1.301 90 F CB 0.426 39.473 39.000 0.079 0.000 0.964 90 F HN 0.800 nan 8.300 nan 0.000 0.608 91 K N 0.406 120.956 120.400 0.250 0.000 2.344 91 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 91 K C -0.423 176.271 176.600 0.158 0.000 1.132 91 K CA 0.385 56.767 56.287 0.157 0.000 0.935 91 K CB 0.383 32.941 32.500 0.097 0.000 1.089 91 K HN 0.680 nan 8.250 nan 0.000 0.496 92 D N 0.005 120.515 120.400 0.184 0.000 2.421 92 D HA 0.067 4.707 4.640 -0.000 0.000 0.254 92 D C -1.283 175.132 176.300 0.192 0.000 1.238 92 D CA -0.546 53.543 54.000 0.148 0.000 0.919 92 D CB 0.705 41.558 40.800 0.089 0.000 1.152 92 D HN 0.096 nan 8.370 nan 0.000 0.552 93 Y N 2.882 123.198 120.300 0.027 0.000 2.581 93 Y HA 0.218 4.768 4.550 -0.000 0.000 0.346 93 Y C 0.584 176.463 175.900 -0.034 0.000 1.147 93 Y CA 0.493 58.563 58.100 -0.050 0.000 1.353 93 Y CB 0.248 38.561 38.460 -0.245 0.000 1.187 93 Y HN 0.400 nan 8.280 nan 0.000 0.505 94 E N -1.060 119.089 120.200 -0.085 0.000 2.539 94 E HA 0.319 4.669 4.350 -0.000 0.000 0.215 94 E C 1.354 177.897 176.600 -0.095 0.000 0.965 94 E CA 0.627 56.950 56.400 -0.127 0.000 1.019 94 E CB 0.720 30.393 29.700 -0.045 0.000 1.059 94 E HN 0.391 nan 8.360 nan 0.000 0.496 95 A N 0.034 122.825 122.820 -0.048 0.000 2.382 95 A HA 0.508 4.828 4.320 -0.000 0.000 0.228 95 A C 1.840 179.450 177.584 0.044 0.000 1.217 95 A CA 0.751 52.792 52.037 0.006 0.000 0.923 95 A CB 0.345 19.362 19.000 0.028 0.000 0.979 95 A HN 0.110 nan 8.150 nan 0.000 0.515 96 A N 0.367 123.185 122.820 -0.002 0.000 1.997 96 A HA 0.164 4.484 4.320 -0.000 0.000 0.212 96 A C 1.921 179.517 177.584 0.020 0.000 1.178 96 A CA 1.246 53.320 52.037 0.061 0.000 0.698 96 A CB -0.126 18.970 19.000 0.159 0.000 0.842 96 A HN 0.382 nan 8.150 nan 0.000 0.458 97 K N -0.250 120.019 120.400 -0.218 0.000 1.964 97 K HA -0.058 4.262 4.320 -0.000 0.000 0.218 97 K C 1.823 178.381 176.600 -0.070 0.000 1.043 97 K CA 1.401 57.559 56.287 -0.216 0.000 0.966 97 K CB -0.605 31.669 32.500 -0.375 0.000 0.739 97 K HN 0.347 nan 8.250 nan 0.000 0.443 98 L N 0.465 121.646 121.223 -0.071 0.000 2.107 98 L HA -0.399 3.941 4.340 -0.000 0.000 0.240 98 L C 2.270 179.156 176.870 0.028 0.000 1.115 98 L CA 2.127 56.956 54.840 -0.018 0.000 0.840 98 L CB -0.620 41.437 42.059 -0.002 0.000 0.935 98 L HN 0.321 nan 8.230 nan 0.000 0.449 99 Y N 0.354 120.624 120.300 -0.049 0.000 1.977 99 Y HA -0.451 4.099 4.550 -0.000 0.000 0.264 99 Y C 2.595 178.476 175.900 -0.031 0.000 1.167 99 Y CA 2.555 60.639 58.100 -0.028 0.000 1.102 99 Y CB -0.304 38.148 38.460 -0.013 0.000 0.948 99 Y HN 0.181 nan 8.280 nan 0.000 0.489 100 K N 0.270 120.731 120.400 0.102 0.000 2.090 100 K HA -0.354 3.966 4.320 -0.000 0.000 0.218 100 K C 2.004 178.552 176.600 -0.086 0.000 1.055 100 K CA 2.447 58.731 56.287 -0.004 0.000 0.941 100 K CB -0.559 31.950 32.500 0.014 0.000 0.722 100 K HN 0.425 nan 8.250 nan 0.000 0.458 101 K N 0.994 121.351 120.400 -0.072 0.000 2.015 101 K HA -0.228 4.092 4.320 -0.000 0.000 0.216 101 K C 2.328 178.860 176.600 -0.115 0.000 1.052 101 K CA 1.959 58.200 56.287 -0.077 0.000 0.937 101 K CB -0.147 32.317 32.500 -0.059 0.000 0.719 101 K HN 0.261 nan 8.250 nan 0.000 0.446 102 Q N -0.105 119.595 119.800 -0.166 0.000 2.173 102 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 102 Q C 1.989 177.856 176.000 -0.221 0.000 0.989 102 Q CA 1.104 56.780 55.803 -0.212 0.000 0.872 102 Q CB -0.085 28.459 28.738 -0.322 0.000 0.909 102 Q HN 0.275 nan 8.270 nan 0.000 0.420 103 L N 0.532 121.600 121.223 -0.258 0.000 2.162 103 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 103 L C 2.235 179.041 176.870 -0.106 0.000 1.086 103 L CA 1.301 56.023 54.840 -0.197 0.000 0.778 103 L CB -0.624 41.311 42.059 -0.208 0.000 0.928 103 L HN 0.099 nan 8.230 nan 0.000 0.446 104 K N 0.158 120.504 120.400 -0.091 0.000 2.000 104 K HA -0.197 4.123 4.320 -0.000 0.000 0.218 104 K C 1.913 178.486 176.600 -0.046 0.000 1.053 104 K CA 2.473 58.725 56.287 -0.058 0.000 0.946 104 K CB -0.690 31.780 32.500 -0.051 0.000 0.723 104 K HN 0.064 nan 8.250 nan 0.000 0.446 105 V N 1.100 120.984 119.914 -0.050 0.000 2.238 105 V HA -0.404 3.716 4.120 -0.000 0.000 0.253 105 V C 2.198 178.268 176.094 -0.040 0.000 1.050 105 V CA 2.623 64.899 62.300 -0.041 0.000 1.045 105 V CB -0.932 30.864 31.823 -0.045 0.000 0.670 105 V HN 0.522 nan 8.190 nan 0.000 0.469 106 E N -0.284 119.886 120.200 -0.051 0.000 2.197 106 E HA -0.282 4.068 4.350 -0.000 0.000 0.205 106 E C 2.048 178.628 176.600 -0.034 0.000 1.029 106 E CA 1.971 58.344 56.400 -0.045 0.000 0.828 106 E CB -0.318 29.352 29.700 -0.050 0.000 0.737 106 E HN 0.571 nan 8.360 nan 0.000 0.464 107 L N 0.431 121.643 121.223 -0.019 0.000 2.179 107 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 107 L C 1.991 178.859 176.870 -0.004 0.000 1.096 107 L CA 0.522 55.365 54.840 0.006 0.000 0.779 107 L CB -0.199 41.875 42.059 0.025 0.000 0.922 107 L HN 0.077 nan 8.230 nan 0.000 0.443 108 D N 0.461 120.853 120.400 -0.014 0.000 2.087 108 D HA -0.169 4.471 4.640 -0.000 0.000 0.192 108 D C 2.320 178.610 176.300 -0.016 0.000 0.993 108 D CA 1.343 55.335 54.000 -0.013 0.000 0.828 108 D CB -0.065 40.725 40.800 -0.016 0.000 0.968 108 D HN 0.225 nan 8.370 nan 0.000 0.448 109 R N 0.563 121.049 120.500 -0.023 0.000 2.080 109 R HA -0.064 4.276 4.340 -0.000 0.000 0.236 109 R C 2.610 178.888 176.300 -0.036 0.000 1.137 109 R CA 1.185 57.271 56.100 -0.023 0.000 0.943 109 R CB -0.470 29.817 30.300 -0.022 0.000 0.846 109 R HN -0.003 nan 8.270 nan 0.000 0.431 110 S N 0.849 116.511 115.700 -0.063 0.000 2.365 110 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 110 S C 1.804 176.369 174.600 -0.058 0.000 1.039 110 S CA 1.834 59.972 58.200 -0.103 0.000 1.033 110 S CB -0.202 62.919 63.200 -0.132 0.000 0.887 110 S HN 0.272 nan 8.310 nan 0.000 0.447 111 K N 1.245 121.628 120.400 -0.028 0.000 2.077 111 K HA -0.216 4.104 4.320 -0.000 0.000 0.213 111 K C 1.953 178.551 176.600 -0.004 0.000 1.051 111 K CA 1.713 57.995 56.287 -0.008 0.000 0.929 111 K CB -0.156 32.345 32.500 0.003 0.000 0.715 111 K HN 0.240 nan 8.250 nan 0.000 0.451 112 K N 0.394 120.791 120.400 -0.004 0.000 2.009 112 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 112 K C 2.255 178.862 176.600 0.012 0.000 1.049 112 K CA 1.812 58.102 56.287 0.005 0.000 0.929 112 K CB -0.395 32.108 32.500 0.005 0.000 0.714 112 K HN 0.193 nan 8.250 nan 0.000 0.440 113 L N 0.849 122.073 121.223 0.003 0.000 1.997 113 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 113 L C 2.493 179.387 176.870 0.040 0.000 1.074 113 L CA 1.444 56.298 54.840 0.023 0.000 0.763 113 L CB -0.480 41.580 42.059 0.002 0.000 0.890 113 L HN 0.188 nan 8.230 nan 0.000 0.434 114 I N -0.806 119.776 120.570 0.020 0.000 2.094 114 I HA -0.271 3.899 4.170 -0.000 0.000 0.234 114 I C 2.478 178.628 176.117 0.054 0.000 1.063 114 I CA 1.118 62.444 61.300 0.043 0.000 1.328 114 I CB -0.543 37.465 38.000 0.014 0.000 1.058 114 I HN 0.205 nan 8.210 nan 0.000 0.400 115 E N 0.648 120.868 120.200 0.034 0.000 2.301 115 E HA -0.393 3.956 4.350 -0.000 0.000 0.224 115 E C 2.049 178.680 176.600 0.052 0.000 1.092 115 E CA 2.109 58.531 56.400 0.036 0.000 0.913 115 E CB -0.367 29.347 29.700 0.024 0.000 0.776 115 E HN 0.336 nan 8.360 nan 0.000 0.465 116 K N 0.212 120.643 120.400 0.053 0.000 2.044 116 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 116 K C 1.983 178.633 176.600 0.084 0.000 1.049 116 K CA 1.224 57.546 56.287 0.058 0.000 0.945 116 K CB -0.348 32.179 32.500 0.046 0.000 0.724 116 K HN 0.106 nan 8.250 nan 0.000 0.440 117 A N 0.521 123.404 122.820 0.106 0.000 1.908 117 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 117 A C 1.941 179.693 177.584 0.280 0.000 1.181 117 A CA 1.582 53.711 52.037 0.153 0.000 0.627 117 A CB -0.701 18.405 19.000 0.176 0.000 0.818 117 A HN 0.313 nan 8.150 nan 0.000 0.445 118 L N -0.769 120.622 121.223 0.281 0.000 2.610 118 L HA 0.066 4.406 4.340 -0.000 0.000 0.232 118 L C 2.156 179.198 176.870 0.286 0.000 1.149 118 L CA 0.947 56.012 54.840 0.375 0.000 0.872 118 L CB 0.145 42.269 42.059 0.108 0.000 0.992 118 L HN 0.397 nan 8.230 nan 0.000 0.447 119 S N -1.811 113.995 115.700 0.176 0.000 2.559 119 S HA 0.065 4.535 4.470 -0.000 0.000 0.226 119 S C 1.093 175.732 174.600 0.064 0.000 1.030 119 S CA -0.113 58.149 58.200 0.103 0.000 0.956 119 S CB 0.290 63.531 63.200 0.069 0.000 0.900 119 S HN 0.323 nan 8.310 nan 0.000 0.510 120 D N 0.657 121.082 120.400 0.042 0.000 2.473 120 D HA 0.259 4.899 4.640 -0.000 0.000 0.230 120 D C 0.673 176.923 176.300 -0.082 0.000 1.097 120 D CA 0.241 54.234 54.000 -0.011 0.000 0.861 120 D CB 0.046 40.837 40.800 -0.015 0.000 1.114 120 D HN 0.294 nan 8.370 nan 0.000 0.500 121 N N -1.073 117.527 118.700 -0.167 0.000 2.227 121 N HA 0.163 4.903 4.740 -0.000 0.000 0.196 121 N C -0.479 174.604 175.510 -0.712 0.000 1.142 121 N CA 0.170 52.931 53.050 -0.481 0.000 0.887 121 N CB 0.952 39.015 38.487 -0.707 0.000 1.022 121 N HN -0.063 nan 8.380 nan 0.000 0.500 122 F N 0.000 119.954 119.950 0.007 0.000 2.286 122 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 122 F CA 0.000 58.004 58.000 0.006 0.000 1.383 122 F CB 0.000 39.004 39.000 0.007 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574